Publication Type

Co-author

Journals and Conferences

A summary of the technical advances that are incorporated in the fourth major release of the Q-CHEM quantum chemistry program is provided, covering approximately the last seven years. These include… (More)

PSI3 is a program system and development platform for ab initio molecular electronic structure computations. The package includes mature programming interfaces for parsing user input, accessing… (More)

Vertical and adiabatic excitation energies of the lowest (2)A(') excited state in the water-hydroxyl complex have been determined using coupled cluster, multireference configuration interaction,… (More)

We have investigated 15 excited states of the allyl radical, including the lowest three valence states (two doublets and one quartet) and the n = 3 Ry series, using coupled cluster methods that… (More)

We report an extension of the coupled cluster iterative-triples model, CC3, to excited states of open-shell molecules, including radicals. We define the method for both spin-unrestricted Hartree-Fock… (More)

The structural and electronic consequences of π-π and C-H/π interactions in two alkoxy-substituted 1,8-bis- ((propyloxyphenyl)ethynyl)naphthalenes are explored by using X-ray crystallography and… (More)

The dipole moments of furan and pyrrole in many electronically excited singlet states have been determined using coupled cluster theory including large one-electron basis sets. The inclusion of… (More)

The ability of coupled-cluster models to predict vertical excitation energies is tested on the electronic states of carbon-chain radicals of particular relevance to interstellar chemistry. Using… (More)